159641 1 2 3 4 5 6 7 20 16 16 7 7 6 6 1 2 2 -1 3 -1 2 3 4 5 6 7 6 7 1 1 3 3 1 5 255 1 2 3 4 5 6 7 4.5981 5.4641 3.732 7.1962 2 6.3301 2.866 0 0.5 0.5 -0.5 -0.5 0 0 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 31.3 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371004300006000080000000000000000000000000000000000000000000000000000000004040000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dithiocyanate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dithiocyanate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dithiocyanate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dithiocyanate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dithiocyanate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/2CHNS.Ca/c2*2-1-3;/h2*3H;/q;;+2/p-2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 RLDQYSHDFVSAPL-UHFFFAOYSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 155.912881 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C2CaN2S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 156.2428 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(#N)[S-].C(#N)[S-].[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(#N)[S-].C(#N)[S-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 49.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 155.912881 7 0 0 0 0 0 0 0 3 1